Vibrational Frequencies calculated at MP2/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1785 |
1698 |
322.37 |
|
|
|
| 2 |
A1 |
821 |
781 |
28.72 |
|
|
|
| 3 |
A1 |
800 |
761 |
92.97 |
|
|
|
| 4 |
A1 |
530 |
504 |
86.66 |
|
|
|
| 5 |
B1 |
734 |
698 |
17.86 |
|
|
|
| 6 |
B1 |
166 |
157 |
50.20 |
|
|
|
| 7 |
B2 |
886 |
843 |
344.17 |
|
|
|
| 8 |
B2 |
635 |
604 |
62.98 |
|
|
|
| 9 |
B2 |
527 |
501 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3441.4 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3273.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.